3-methyl-3-nitrobutan-2-ol

• ChemBase ID: 112701
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: CC(O)C(C)(C)[N+](=O)[O-]
• Canonical SMILES: CC(C([N+](=O)[O-])(C)C)O
• InChI: InChI=1S/C5H11NO3/c1-4(7)5(2,3)6(8)9/h4,7H,1-3H3
• InChIKey: MVFMATZFWFEEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-nitrobutan-2-ol
• IUPAC Traditional name: 3-methyl-3-nitrobutan-2-ol
• Synonyms: 3-NITRO-3-METHYL BUTANOL-2

Database IDs

• CAS Number: 20575-38-6
• PubChem SID: 162098247
• PubChem CID: 226823

CALCULATED PROPERTIES

• Acid pKa: 14.155769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44315934
• LogD (pH = 7.4): 0.44315928
• Log P: 0.44315934
• Molar Refractivity: 32.3557 cm^3
• Polarizability: 12.556731 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225376

MP Biomedicals Rare Chemical collection